4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid

C24H23F2NO4 — CID 138532405

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H23F2NO4/c1-14-9-16(6-7-18(14)24(28)29)19-10-15(5-4-8-30-2)13-27-22(19)17-11-20(25)23(31-3)21(26)12-17/h6-7,9-13H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyZKKRHCBNMRGZCD-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.29
Rot. Bonds8

About 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid (PubChem CID 138532405) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid
PubChem CID138532405
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H23F2NO4/c1-14-9-16(6-7-18(14)24(28)29)19-10-15(5-4-8-30-2)13-27-22(19)17-11-20(25)23(31-3)21(26)12-17/h6-7,9-13H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyZKKRHCBNMRGZCD-UHFFFAOYSA-N
XLogP5.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid (CID 138532405) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid is COCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid?
The InChIKey is ZKKRHCBNMRGZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-14-9-16(6-7-18(14)24(28)29)19-10-15(5-4-8-30-2)13-27-22(19)17-11-20(25)23(31-3)21(26)12-17/h6-7,9-13H,4-5,8H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 138532405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).